Gromacs  2021.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions
gmx::DensityFittingForceProvider Class Referencefinal

#include <gromacs/applied_forces/densityfitting/densityfittingforceprovider.h>

+ Inheritance diagram for gmx::DensityFittingForceProvider:
+ Collaboration diagram for gmx::DensityFittingForceProvider:

Description

Implements IForceProvider for density-fitting forces.

Public Member Functions

 DensityFittingForceProvider (const DensityFittingParameters &parameters, basic_mdspan< const float, dynamicExtents3D > referenceDensity, const TranslateAndScale &transformationToDensityLattice, const LocalAtomSet &localAtomSet, PbcType pbcType, double simulationTimeStep, const DensityFittingForceProviderState &state)
 Construct force provider for density fitting from its parameters.
 
void calculateForces (const ForceProviderInput &forceProviderInput, ForceProviderOutput *forceProviderOutput) override
 Calculate forces that maximise goodness-of-fit with a reference density map. More...
 
void writeCheckpointData (MdModulesWriteCheckpointData checkpointWriting, const std::string &moduleName)
 Write internal density fitting data to checkpoint file. More...
 

Member Function Documentation

void gmx::DensityFittingForceProvider::calculateForces ( const ForceProviderInput forceProviderInput,
ForceProviderOutput forceProviderOutput 
)
overridevirtual

Calculate forces that maximise goodness-of-fit with a reference density map.

Parameters
[in]forceProviderInputinput for force provider
[out]forceProviderOutputoutput for force provider

Implements gmx::IForceProvider.

void gmx::DensityFittingForceProvider::writeCheckpointData ( MdModulesWriteCheckpointData  checkpointWriting,
const std::string &  moduleName 
)

Write internal density fitting data to checkpoint file.

Parameters
[in]checkpointWritingenables writing to the Key-Value-Tree that is used for storing the checkpoint information
[in]moduleNamenames the module that is checkpointing this force-provider
Note
The provided state to checkpoint has to change if checkpointing is moved before the force provider call in the MD-loop.

The documentation for this class was generated from the following files: